(Z)-4-amino-5,5,5-trifluoro-2-methylimino-N-[2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]pent-3-enamide;ethane;iodoastatine

C19H22AtF6IN6OS — CID 177050160

IUPAC(Z)-4-amino-5,5,5-trifluoro-2-methylimino-N-[2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]pent-3-enamide;ethane;iodoastatine
SMILESC/N=C(/C=C(\N)C(F)(F)F)C(=O)NC1CCCn2nc(-c3cnc(C(F)(F)F)s3)cc21.CC.I[At]
InChIInChI=1S/C17H16F6N6OS.C2H6.AtI/c1-25-10(6-13(24)16(18,19)20)14(30)27-8-3-2-4-29-11(8)5-9(28-29)12-7-26-15(31-12)17(21,22)23;2*1-2/h5-8H,2-4,24H2,1H3,(H,27,30);1-2H3;/b13-6-,25-10-;;
InChIKeyXWQPTSLRGIBGLP-DAZQIEAASA-N
MW833.38 g/mol
LogP5.36
Rot. Bonds4

About (Z)-4-amino-5,5,5-trifluoro-2-methylimino-N-[2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]pent-3-enamide;ethane;iodoastatine

(Z)-4-amino-5,5,5-trifluoro-2-methylimino-N-[2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]pent-3-enamide;ethane;iodoastatine (PubChem CID 177050160) has the molecular formula C19H22AtF6IN6OS and a molecular weight of 833.38 g/mol. Its IUPAC name is (Z)-4-amino-5,5,5-trifluoro-2-methylimino-N-[2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]pent-3-enamide;ethane;iodoastatine.

Molecular Properties

Compound Name(Z)-4-amino-5,5,5-trifluoro-2-methylimino-N-[2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]pent-3-enamide;ethane;iodoastatine
PubChem CID177050160
Molecular FormulaC19H22AtF6IN6OS
Molecular Weight833.38 g/mol
Exact Mass833.04
IUPAC Name(Z)-4-amino-5,5,5-trifluoro-2-methylimino-N-[2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]pent-3-enamide;ethane;iodoastatine
SMILESC/N=C(/C=C(\N)C(F)(F)F)C(=O)NC1CCCn2nc(-c3cnc(C(F)(F)F)s3)cc21.CC.I[At]
InChIInChI=1S/C17H16F6N6OS.C2H6.AtI/c1-25-10(6-13(24)16(18,19)20)14(30)27-8-3-2-4-29-11(8)5-9(28-29)12-7-26-15(31-12)17(21,22)23;2*1-2/h5-8H,2-4,24H2,1H3,(H,27,30);1-2H3;/b13-6-,25-10-;;
InChIKeyXWQPTSLRGIBGLP-DAZQIEAASA-N
XLogP5.36
TPSA98.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.38
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-5,5,5-trifluoro-2-methylimino-N-[2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]pent-3-enamide;ethane;iodoastatine?
The IUPAC name of (Z)-4-amino-5,5,5-trifluoro-2-methylimino-N-[2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]pent-3-enamide;ethane;iodoastatine (CID 177050160) is (Z)-4-amino-5,5,5-trifluoro-2-methylimino-N-[2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]pent-3-enamide;ethane;iodoastatine.
What is the SMILES notation for (Z)-4-amino-5,5,5-trifluoro-2-methylimino-N-[2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]pent-3-enamide;ethane;iodoastatine?
The canonical SMILES for (Z)-4-amino-5,5,5-trifluoro-2-methylimino-N-[2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]pent-3-enamide;ethane;iodoastatine is C/N=C(/C=C(\N)C(F)(F)F)C(=O)NC1CCCn2nc(-c3cnc(C(F)(F)F)s3)cc21.CC.I[At].
What is the InChIKey of (Z)-4-amino-5,5,5-trifluoro-2-methylimino-N-[2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]pent-3-enamide;ethane;iodoastatine?
The InChIKey is XWQPTSLRGIBGLP-DAZQIEAASA-N. The full InChI is InChI=1S/C17H16F6N6OS.C2H6.AtI/c1-25-10(6-13(24)16(18,19)20)14(30)27-8-3-2-4-29-11(8)5-9(28-29)12-7-26-15(31-12)17(21,22)23;2*1-2/h5-8H,2-4,24H2,1H3,(H,27,30);1-2H3;/b13-6-,25-10-;;.
What are the key properties of (Z)-4-amino-5,5,5-trifluoro-2-methylimino-N-[2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]pent-3-enamide;ethane;iodoastatine?
(Z)-4-amino-5,5,5-trifluoro-2-methylimino-N-[2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]pent-3-enamide;ethane;iodoastatine has a molecular weight of 833.38 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-amino-5,5,5-trifluoro-2-methylimino-N-[2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]pent-3-enamide;ethane;iodoastatine is sourced from PubChem (CID 177050160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).